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Na6Ca8Rh

Alexandria ALEX

Alex-ID: agm072684331 · Space group: R-3 (#148)

Basic Information

Formula
Na6Ca8Rh
Alex-ID
agm072684331
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
576.92
ų
Cell a
8.6619
Å
Cell b
8.6619
Å
Cell c
8.6619
Å
α angle
72.74
°
β angle
72.74
°
γ angle
72.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6Ca8Rh
Na
6.00 · 40.0%
Ca
8.00 · 53.3%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.0430
eV/atom
Corrected total energy
-31.9266
eV
Raw total energy
-31.9266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Ca5Rh Na Ca

Computed at

2024-10-06 19:10:13.596128

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072684331).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm072684331
data_agm072684331
_cell_length_a     8.66190
_cell_length_b     8.66190
_cell_length_c     8.66190
_cell_angle_alpha  72.73639
_cell_angle_beta   72.73639
_cell_angle_gamma  72.73639
_cell_volume       576.92426
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.82341 0.53287 0.39104 1.00000
  Na2 Na 0.53287 0.39104 0.82341 1.00000
  Na3 Na 0.39104 0.82341 0.53287 1.00000
  Na4 Na 0.17659 0.46713 0.60896 1.00000
  Na5 Na 0.46713 0.60896 0.17659 1.00000
  Na6 Na 0.60896 0.17659 0.46713 1.00000
  Ca1 Ca 0.74526 0.74526 0.74526 1.00000
  Ca2 Ca 0.25474 0.25474 0.25474 1.00000
  Ca3 Ca 0.11356 0.68132 0.95400 1.00000
  Ca4 Ca 0.68132 0.95400 0.11356 1.00000
  Ca5 Ca 0.95400 0.11356 0.68132 1.00000
  Ca6 Ca 0.88644 0.31868 0.04600 1.00000
  Ca7 Ca 0.31868 0.04600 0.88644 1.00000
  Ca8 Ca 0.04600 0.88644 0.31868 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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